Roles of Zeolite Confinement and Cu–O–Cu Angle on the Direct Conversion of Methane to Methanol by [Cu2(μ-O)]2+-Exchanged AEI, CHA, AFX, and MFI Zeolites
Recent interest in Cu-exchanged zeolite catalysts for methane hydroxylation has been
broadened to small-pore Cu-zeolites such as Cu-SSZ-13 (Cu-CHA), Cu-SSZ-16 (Cu-AFX) …
broadened to small-pore Cu-zeolites such as Cu-SSZ-13 (Cu-CHA), Cu-SSZ-16 (Cu-AFX) …
General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's function
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically,
their microscopic understanding has been hampered by the inability of traditional analytical …
their microscopic understanding has been hampered by the inability of traditional analytical …
Characteristics of barium titanate nanocube ordered assembly thin films fabricated by dip-coating method
K Mimura, K Kato - Japanese Journal of Applied Physics, 2013 - iopscience.iop.org
Ordered assembly thin films of BaTiO 3 (BT) nanocubes were fabricated on various Pt-
coated substrates by dip-coating self-assembly and sintered at 850 C. BT nanocubes …
coated substrates by dip-coating self-assembly and sintered at 850 C. BT nanocubes …
Oxygen vacancy effects on electronic structure of Pt/NiO/Pt capacitor-like system
A Sarhan, H Nakanishi, WA Diño, H Kishi, H Kasai - Surface science, 2012 - Elsevier
Oxygen vacancy effect on the electronic state of Pt/NiO/Pt capacitor-like system is
theoretically investigated by density functional theory (DFT) based first-principles …
theoretically investigated by density functional theory (DFT) based first-principles …
Electronic, optical, and surface properties of PtSi thin films
We report a theoretical and experimental study of thin Pt silicide films. Employing density-
functional theory, we investigate the electronic structure, bonding, and optical properties of …
functional theory, we investigate the electronic structure, bonding, and optical properties of …
First principles study of structural, electronic and elastic properties of cubic and orthorhombic RhSi
MK Niranjan - Intermetallics, 2012 - Elsevier
Metal silicides are of great interest due to their numerous applications and interesting
properties. Here we present a comprehensive theoretical study of structural, electronic and …
properties. Here we present a comprehensive theoretical study of structural, electronic and …
[HTML][HTML] Modulation effect of hydrogen and fluorine decoration on the surface work function of BN sheets
Using first-principles calculations within the framework of density-functional theory, we
studied the modulation effect of hydrogen/fluorine chemical decoration on the surface work …
studied the modulation effect of hydrogen/fluorine chemical decoration on the surface work …
The elastic, electronic, and optical properties of PtSi and PtGe compounds
H Koc, E Deligöz, AM Mamedov - Philosophical Magazine, 2011 - Taylor & Francis
The structural, mechanical, electronic and optical properties of orthorhombic PtSi and PtGe
were investigated using norm-conserving pseudopotentials within the local density …
were investigated using norm-conserving pseudopotentials within the local density …
Influence of temperature on bandgap shifts, optical properties and photovoltaic parameters of GaAs/AlAs and GaAs/AlSb p–n heterojunctions: insights from ab-initio …
R Mamindla, MK Niranjan - Journal of Physics: Condensed …, 2024 - iopscience.iop.org
The III–V group semiconductors are highly promising absorbers for heterojunctions based
solar cell devices due to their high conversion efficiency. In this work, we explore the solar …
solar cell devices due to their high conversion efficiency. In this work, we explore the solar …
Electronic structure, elastic properties, surface energies, and work functions of and within the framework of density-functional theory for various surface …
MK Niranjan, L Kleinman, AA Demkov - Physical Review B—Condensed Matter …, 2007 - APS
We present a comprehensive theoretical study of the electronic structure, elastic properties,
surface energies, and work functions of NiGe and PtGe within the framework of density …
surface energies, and work functions of NiGe and PtGe within the framework of density …